Re: [Wien] Error in mixer

[Laurence Marks]

Peter has responded with information/questions which will probably help
track down the issue.

Seperate from that, so I can adjust the mixer so it behaves better with
crashes like this:
a) The line numbers you gave are for version 19.1?
b) It is line 180 of scfana.f (not in mixer.F), which I believe is (for
19.1)
  read(MARGN(68:120),*)OldNPC

If I am correct, then a grep of :NPC will show "***" or similar from the
previous cycle. I am pretty certain that the "74.246" was in the previous
cycle. Something went badly wrong, probably the ghost-bands were not large
enough to crash by themselves..

If you run the command "Check-mixing" that will provide much more useful
information.

Notes:
1) Are you using mpi? If it is 136 total then OMP might be OK, but you
should probably consider mpi
2) Changing the mixing parameter will do almost nothing. Don't do that. (It
is there since if I removed it people would probably complain.)


On Fri, Jun 3, 2022 at 4:22 AM Peter Blaha 
wrote:

> How did you initilize the magnetic configuration of this system ?
>
> Is it FM or AFM ?
>
> Did you use instgen_lapw -ask   before init_lapw to set O atoms as
> non-magnetic ?
>
>
>
> > Most likely no ghostbands, but adjust Energy-parameters for this ATOM
> > and L <-
> >
> > :WARN : QTL-B value eq. 3.25 in Band of energy -8.23288 ATOM= 33 L= 1
> >
> > :WARN : You should change the E-parameter for this atom and L-value in
> > case.in1 (or try the -in1new <-
> >
> > I will try the -in1new option.
> >
>
> I would NOT use -in1new !
>
> It is necessary to inspect the case.scf1up/dn file when these QTL-B
> warnings appear.
>
> Was the energy-parameter of Fe33 for L=1 found to be near -8 Ry, or at
> more reasonable values similar as in the iterations before (probably
> somewhere around -4 Ry).
>
>
>
> > The smallest RMT in the system is RMT=1.64 for O(Z=8), and the largest
> > is 2.46 for Sr(Z=38).
> >
>
> -
>
> Probably most important:  reduce the Sr-RMTs to eg. 2.1 bohr  (1.64
> and 2.46 are too different)
>
> instgen -ask   (and set O non-magnetic)
>
> init -b -sp -numk  XX  (to get the your 4-18 k-points) -fermit 0.004
> (to damp charge transfer during scf)
>
> runsp -p   -i 100   #   do NOT use   -orb  right from the beginning, but
> only after some convergence
>
>
> Regards
>
>
> > Best regards.
> >
> >
> > Kosuke Nakano
> >
> >
> > > - Original Message -
> >
> > >
> >
> > > From: "Peter Blaha" 
> >
> > > To: "wien@zeus.theochem.tuwien.ac.at"  >
> >
> > > Date: 2022/06/03 Fri. 08:42
> >
> > > Subject: Re: [Wien] Error in mixer
> >
> > >
> >
> > >
> >
> > > Without more info it is not possible to pin the problem.
> >
> > >
> >
> > > The only info are the qtl-b warnings for several atoms and energies
> >
> > > around -8 Ry, which might point to ghost bands (leading to a crash
> > later
> >
> > > on). Are these warnings in the last iteration which ran through but
> >
> > > leading to the large change in :ENE ?? (You did not list grep :DIS
> >
> > > case.scf).
> >
> > >
> >
> > > Do you expect eigenvalues at -8 Ry ?? Most likely not, since you used
> >
> > > in the initialization -6.0 Ry for ecut.
> >
> > >
> >
> > > You have to find out which atoms these are (33 and 48) and since it
> >
> > > concerns p states, identify the energy parameters/local orbitals for
> > them.
> >
> > >
> >
> > > Please check also your RMT values. Are they set by setrmt ??
> >
> > > Are the spheres of some atoms (33 and 48) particular large as compared
> >
> > > to the smallest spheres ?
> >
> > >
> >
> > > Regards
> >
> > >
> >
> > > Am 02.06.2022 um 17:54 schrieb kousuke_ky...@yahoo.co.jp:
> >
> > > > Dear all,
> >
> > > >
> >
> > > > I am running Wien2k version 21.1 on a 128-cores cluster machine
> > with operating system Ubuntu 20.04.2 LTS, fortran compiler "Fortran
> > Intel(R) 64 Compiler Classic for applications running on Intel(R) 64,
> > Version 2021.5.0" and the corresponding Intel MKL libraries. The
> > purpose of my calculations is to get a total energy by LDA+U
> > calculation. The target system contains 136 atoms in the s

Re: [Wien] Error in mixer

[Peter Blaha]

How did you initilize the magnetic configuration of this system ?

Is it FM or AFM ?

Did you use instgen_lapw -ask   before init_lapw to set O atoms as 
non-magnetic ?




Most likely no ghostbands, but adjust Energy-parameters for this ATOM 
and L <-


:WARN : QTL-B value eq. 3.25 in Band of energy -8.23288 ATOM= 33 L= 1

:WARN : You should change the E-parameter for this atom and L-value in 
case.in1 (or try the -in1new <-


I will try the -in1new option.



I would NOT use -in1new !

It is necessary to inspect the case.scf1up/dn file when these QTL-B 
warnings appear.


Was the energy-parameter of Fe33 for L=1 found to be near -8 Ry, or at 
more reasonable values similar as in the iterations before (probably 
somewhere around -4 Ry).




The smallest RMT in the system is RMT=1.64 for O(Z=8), and the largest 
is 2.46 for Sr(Z=38).



-

Probably most important:  reduce the Sr-RMTs to eg. 2.1 bohr  (1.64 
and 2.46 are too different)


instgen -ask   (and set O non-magnetic)

init -b -sp -numk  XX  (to get the your 4-18 k-points) -fermit 0.004  
(to damp charge transfer during scf)


runsp -p   -i 100   #   do NOT use   -orb  right from the beginning, but 
only after some convergence



Regards



Best regards.


Kosuke Nakano


> - Original Message -

>

> From: "Peter Blaha" 

> To: "wien@zeus.theochem.tuwien.ac.at" 

> Date: 2022/06/03 Fri. 08:42

> Subject: Re: [Wien] Error in mixer

>

>

> Without more info it is not possible to pin the problem.

>

> The only info are the qtl-b warnings for several atoms and energies

> around -8 Ry, which might point to ghost bands (leading to a crash 
later


> on). Are these warnings in the last iteration which ran through but

> leading to the large change in :ENE ?? (You did not list grep :DIS

> case.scf).

>

> Do you expect eigenvalues at -8 Ry ?? Most likely not, since you used

> in the initialization -6.0 Ry for ecut.

>

> You have to find out which atoms these are (33 and 48) and since it

> concerns p states, identify the energy parameters/local orbitals for 
them.


>

> Please check also your RMT values. Are they set by setrmt ??

> Are the spheres of some atoms (33 and 48) particular large as compared

> to the smallest spheres ?

>

> Regards

>

> Am 02.06.2022 um 17:54 schrieb kousuke_ky...@yahoo.co.jp:

> > Dear all,

> >

> > I am running Wien2k version 21.1 on a 128-cores cluster machine 
with operating system Ubuntu 20.04.2 LTS, fortran compiler "Fortran 
Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, 
Version 2021.5.0" and the corresponding Intel MKL libraries. The 
purpose of my calculations is to get a total energy by LDA+U 
calculation. The target system contains 136 atoms in the simulation cell.


> >

> > Heres are the parameters I am using

> >

> > -LSDA -6.0 Ry (default)

> > -rkmax = 7.0 (default)

> > -18 k-points

> > -spin-polarized

> > -run command "runsp_lapw -orb -p" via PBS queuing system.

> > -OMP_NUM_THREADS is set to 6

> > -Symmetry: P1

> >

> > The energy blew up suddenly after several iterations and

> > the program stopped due to the following error.

> >

> > %grep :ENE *.dayfile

> > :ENERGY convergence: 0 0.0001 0

> > :ENERGY convergence: 0 0.0001 0

> > :ENERGY convergence: 0 0.0001 2.869977125000

> > :ENERGY convergence: 0 0.0001 2.147205395000

> > :ENERGY convergence: 0 0.0001 2.78959175

> > :ENERGY convergence: 0 0.0001 8.501457985000

> > :ENERGY convergence: 0 0.0001 5.005033075000

> > :ENERGY convergence: 0 0.0001 4.914261575000

> > :ENERGY convergence: 0 0.0001 .261680885000

> > :ENERGY convergence: 0 0.0001 .315006785000

> > :ENERGY convergence: 0 0.0001 .03195059

> > :ENERGY convergence: 0 0.0001 .01294221

> > :ENERGY convergence: 0 0.0001 .01120812

> > :ENERGY convergence: 0 0.0001 74.24615936 <-- here

> >

> > %cat *.dayfile

> >  ...

> >  LAPW2 END

> >  SUMPARA END

> >  CORE END

> >  CORE END

> > forrtl: severe (59): list-directed I/O syntax error, unit -5, file 
Internal List-Directed Read


> > Image   PCRoutine  LineSource

> > mixer   004B7AA8 Unknown   Unknown Unknown

> > mixer   004E5AD2 Unknown   Unknown Unknown

> > mixer   004E4854 Unknown   Unknown Unknown

> > mixer   0042C0E7 scfana_ 180 scfana.f

> > mixer   004104FF MAIN__  422 mixer.F

> > mixer

Re: [Wien] Error in mixer

[kousuke_kyo_u]

* { font-size: 13px; font-family: 'MS Pゴシック', sans-serif;}p, ul, ol, blockquote 
{ margin: 0;}a { color: #0064c8; text-decoration: none;}a:hover { color: 
#0057af; text-decoration: underline;}a:active { color: #004c98;}
Dear Prof. Peter Blaha,




Thank you very much for your prompt reply.




>The only info are the qtl-b warnings for several atoms and energies 

>around -8 Ry, which might point to ghost bands (leading to a crash later 

>on). Are these warnings in the last iteration which ran through but 

>leading to the large change in :ENE ?? 




Yes. I have noticed that these warnings appears in the latest iteration leading 
to the large change in :ENE where the calculation crushed. 

I have also noticed that there are the following warnings:




Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L <-

:WARN : QTL-B value eq. 3.25 in Band of energy -8.23288 ATOM= 33 L= 1

:WARN : You should change the E-parameter for this atom and L-value in case.in1 
(or try the -in1new <-




I will try the -in1new option.




>(You did not list grep :DIS case.scf).




Heres are the :DIS.




:DIS : CHARGE DISTANCE ( 1.2431541 for atom 34 spin 1) 1.1483815

:DIS : CHARGE DISTANCE ( 1.3197579 for atom 36 spin 2) 1.0747467

:DIS : CHARGE DISTANCE ( 1.3094143 for atom 36 spin 2) 0.9051384

:DIS : CHARGE DISTANCE ( 1.6083958 for atom 48 spin 1) 0.8915501

:DIS : CHARGE DISTANCE ( 1.4521959 for atom 47 spin 2) 0.5262391

:DIS : CHARGE DISTANCE ( 3.9028185 for atom 34 spin 1) 1.3707779

:DIS : CHARGE DISTANCE ( 1.3428931 for atom 48 spin 1) 0.4227045

:DIS : CHARGE DISTANCE ( 1.7288633 for atom 40 spin 2) 0.4686004

:DIS : CHARGE DISTANCE ( 1.3155072 for atom 39 spin 1) 0.2625057

:DIS : CHARGE DISTANCE ( 1.2340489 for atom 39 spin 1) 0.2604702

:DIS : CHARGE DISTANCE ( 1.1467969 for atom 39 spin 1) 0.2908380

:DIS : CHARGE DISTANCE ( 1.2243113 for atom 39 spin 1) 0.2611909

:DIS : CHARGE DISTANCE ( 1.1907747 for atom 39 spin 1) 0.2757465

:DIS : CHARGE DISTANCE ( 1.1971211 for atom 48 spin 1) 0.3932157




>You have to find out which atoms these are (33 and 48) and since it 

>concerns p states, identify the energy parameters/local orbitals for them.




Both 33 and 48 are Fe (Z=26). The RMT value was set to 1.90.

Atoms from 33 to 48 are Fe. (i.e., 16 Fe atoms in the simulation cell).




:POS038: ATOM -38 X,Y,Z = 0.75000 0.25000 0.25000 MULT= 1 ZZ= 26.000 Fe




LMMAX 49




:CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 3.9622  (RMT= 1.9000 )

:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ

:QTL038: 0.0649 3.0359 0.8473 0.0101 1.0238 1.0115 1.0005 0.2056 0.2746 0.1092 
0.1278 0.1300

Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low

:EPL038: 0.0101 -0.8840  2.9727 -3.3518  0.0175 -0.8451  0.0019 -1.4463

Q-s-hi E-s-hi  Q-p-hi E-p-hi  Q-d-hi E-d-hi  Q-f-hi E-f-hi

:EPH038: 0.0548 0.0908  0.0632 0.1544  0.8297 0.2401  0.0082 0.2324




   QXXQXYQYYQZZ   UP TO R

:VZZ038:  -6.50659  -0.00430  -0.03720  6.54380   1.900




>Please check also your RMT values. Are they set by setrmt ??




Yes, my RMT values were set by sertrmt. 




>Are the spheres of some atoms (33 and 48) particular large as compared 

>to the smallest spheres ?




The smallest RMT in the system is RMT=1.64 for O(Z=8), and the largest is 2.46 
for Sr(Z=38).




Best regards.




Kosuke Nakano




> - Original Message -

> 

> From: "Peter Blaha" 

> To: "wien@zeus.theochem.tuwien.ac.at" 

> Date: 2022/06/03 Fri. 08:42

> Subject: Re: [Wien] Error in mixer

> 

> 

> Without more info it is not possible to pin the problem.

> 

> The only info are the qtl-b warnings for several atoms and energies 

> around -8 Ry, which might point to ghost bands (leading to a crash later 

> on). Are these warnings in the last iteration which ran through but 

> leading to the large change in :ENE ?? (You did not list grep :DIS 

> case.scf).

> 

> Do you expect eigenvalues at -8 Ry ?? Most likely not, since you used 

> in the initialization -6.0 Ry for ecut.

> 

> You have to find out which atoms these are (33 and 48) and since it 

> concerns p states, identify the energy parameters/local orbitals for them.

> 

> Please check also your RMT values. Are they set by setrmt ??

> Are the spheres of some atoms (33 and 48) particular large as compared 

> to the smallest spheres ?

> 

> Regards

> 

> Am 02.06.2022 um 17:54 schrieb kousuke_ky...@yahoo.co.jp:

> > Dear all,

> > 

> > I am running Wien2k version 21.1 on a 128-cores cluster machine with 
> > operating system Ubuntu 20.04.2 LTS, fortran compiler "Fortran Intel(R) 64 
> > Compiler Classic for applications running on Intel(R) 64, Version 2021.5.0" 
> > and the corresponding Intel MKL libraries. The pu

Re: [Wien] Error in mixer

[Peter Blaha]

Without more info it is not possible to pin the problem.

The only info are the   qtl-b  warnings for several atoms and energies 
around -8 Ry, which might point to ghost bands (leading to a crash later 
on). Are these warnings in the last iteration which ran through but 
leading to the large change in :ENE   ??   (You did not list grep :DIS 
case.scf).


Do you expect eigenvalues at -8 Ry ??  Most likely not, since you used 
in the initialization  -6.0 Ry for ecut.


You have to find out which atoms these are (33 and 48) and since it 
concerns p states, identify the energy parameters/local orbitals for them.


Please check also your RMT values. Are they set bysetrmt ??
Are the spheres of some atoms (33 and 48) particular large as compared 
to the smallest spheres ?


Regards

Am 02.06.2022 um 17:54 schrieb kousuke_ky...@yahoo.co.jp:

Dear all,

I am running Wien2k version 21.1 on a 128-cores cluster machine with operating system 
Ubuntu 20.04.2 LTS, fortran compiler "Fortran Intel(R) 64 Compiler Classic for 
applications running on Intel(R) 64, Version 2021.5.0" and the corresponding Intel 
MKL libraries. The purpose of my calculations is to get a total energy by LDA+U 
calculation. The target system contains 136 atoms in the simulation cell.

Heres are the parameters I am using

-LSDA -6.0 Ry (default)
-rkmax = 7.0 (default)
-18 k-points
-spin-polarized
-run command "runsp_lapw -orb -p" via PBS queuing system.
-OMP_NUM_THREADS is set to 6
-Symmetry: P1

The energy blew up suddenly after several iterations and
the program stopped due to the following error.

%grep :ENE *.dayfile
:ENERGY convergence: 0 0.0001 0
:ENERGY convergence: 0 0.0001 0
:ENERGY convergence: 0 0.0001 2.869977125000
:ENERGY convergence: 0 0.0001 2.147205395000
:ENERGY convergence: 0 0.0001 2.78959175
:ENERGY convergence: 0 0.0001 8.501457985000
:ENERGY convergence: 0 0.0001 5.005033075000
:ENERGY convergence: 0 0.0001 4.914261575000
:ENERGY convergence: 0 0.0001 .261680885000
:ENERGY convergence: 0 0.0001 .315006785000
:ENERGY convergence: 0 0.0001 .03195059
:ENERGY convergence: 0 0.0001 .01294221
:ENERGY convergence: 0 0.0001 .01120812
:ENERGY convergence: 0 0.0001 74.24615936 <-- here

%cat *.dayfile
  ...
  LAPW2 END
  SUMPARA END
  CORE END
  CORE END
forrtl: severe (59): list-directed I/O syntax error, unit -5, file Internal 
List-Directed Read
Image   PCRoutine  LineSource
mixer   004B7AA8 Unknown   Unknown Unknown
mixer   004E5AD2 Unknown   Unknown Unknown
mixer   004E4854 Unknown   Unknown Unknown
mixer   0042C0E7 scfana_ 180 scfana.f
mixer   004104FF MAIN__  422 mixer.F
mixer   00404BA2 Unknown   Unknown Unknown
libc-2.31.so   14F18B1CC0B3 __libc_start_main  Unknown Unknown
mixer   00404AAE Unknown   Unknown Unknown
grep: No match.

What I have checked so far:

%grep QTL-B *
case.scf::WARN : QTL-B value eq. 3.25 in Band of energy -8.23288 ATOM= 33 L= 1
case.scf: QTL-B VALUE .EQ.  3.68701 in Band of energy -8.00076 ATOM= 33 L= 1
case.scf::WARN : QTL-B value eq. 3.69 in Band of energy -8.00076 ATOM= 33 L= 1
case.scf::WARN : QTL-B value eq. 3.10 in Band of energy -7.32928 ATOM= 48 L= 1
case.scf: QTL-B VALUE .EQ.  3.18649 in Band of energy -7.05607 ATOM= 48 L= 1
case.scf::WARN : QTL-B value eq. 3.19 in Band of energy -7.05607 ATOM= 48 L= 1

%grep "E-TOP/E-Bottom" *
->Nothing found.

%grep 'CANNOT FIND FERMI LEVEL' *
->Nothing found

%cat *.error
Error in MIXER

What I have done so far:
- I have confirmed that the k-parallel calculation works for a simple case such 
as MgO.
- I have reduced k-points to 4, but I got the same error.
- I did the same calculation with the same input files with Wien2k 19.2, but I 
got the same error.
- I reduce the mixing parameter from 0.2 (default) to 0.1, but I got the same 
error.
- I tried without +U, but I got the same error.
- Here, 422 mixer.F corresponds to READ(48,2032,IOSTAT=ITAPE). So I suspect 
some temporary file was not correctly generated?

I would appreciate it if you could give me some hint.

Best regards.

Kosuke Nakano

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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
-
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[Wien] Error in mixer

[kousuke_kyo_u]

Dear all,

I am running Wien2k version 21.1 on a 128-cores cluster machine with operating 
system Ubuntu 20.04.2 LTS, fortran compiler "Fortran Intel(R) 64 Compiler 
Classic for applications running on Intel(R) 64, Version 2021.5.0" and the 
corresponding Intel MKL libraries. The purpose of my calculations is to get a 
total energy by LDA+U calculation. The target system contains 136 atoms in the 
simulation cell.

Heres are the parameters I am using

-LSDA -6.0 Ry (default)
-rkmax = 7.0 (default) 
-18 k-points
-spin-polarized
-run command "runsp_lapw -orb -p" via PBS queuing system.
-OMP_NUM_THREADS is set to 6
-Symmetry: P1

The energy blew up suddenly after several iterations and 
the program stopped due to the following error.

%grep :ENE *.dayfile
:ENERGY convergence: 0 0.0001 0
:ENERGY convergence: 0 0.0001 0
:ENERGY convergence: 0 0.0001 2.869977125000
:ENERGY convergence: 0 0.0001 2.147205395000
:ENERGY convergence: 0 0.0001 2.78959175
:ENERGY convergence: 0 0.0001 8.501457985000
:ENERGY convergence: 0 0.0001 5.005033075000
:ENERGY convergence: 0 0.0001 4.914261575000
:ENERGY convergence: 0 0.0001 .261680885000
:ENERGY convergence: 0 0.0001 .315006785000
:ENERGY convergence: 0 0.0001 .03195059
:ENERGY convergence: 0 0.0001 .01294221
:ENERGY convergence: 0 0.0001 .01120812
:ENERGY convergence: 0 0.0001 74.24615936 <-- here

%cat *.dayfile
 ...
 LAPW2 END
 SUMPARA END
 CORE END
 CORE END
forrtl: severe (59): list-directed I/O syntax error, unit -5, file Internal 
List-Directed Read
Image   PCRoutine  LineSource   
mixer   004B7AA8 Unknown   Unknown Unknown
mixer   004E5AD2 Unknown   Unknown Unknown
mixer   004E4854 Unknown   Unknown Unknown
mixer   0042C0E7 scfana_ 180 scfana.f
mixer   004104FF MAIN__  422 mixer.F
mixer   00404BA2 Unknown   Unknown Unknown
libc-2.31.so   14F18B1CC0B3 __libc_start_main  Unknown Unknown
mixer   00404AAE Unknown   Unknown Unknown
grep: No match.

What I have checked so far:

%grep QTL-B *
case.scf::WARN : QTL-B value eq. 3.25 in Band of energy -8.23288 ATOM= 33 L= 1
case.scf: QTL-B VALUE .EQ.  3.68701 in Band of energy -8.00076 ATOM= 33 L= 1
case.scf::WARN : QTL-B value eq. 3.69 in Band of energy -8.00076 ATOM= 33 L= 1
case.scf::WARN : QTL-B value eq. 3.10 in Band of energy -7.32928 ATOM= 48 L= 1
case.scf: QTL-B VALUE .EQ.  3.18649 in Band of energy -7.05607 ATOM= 48 L= 1
case.scf::WARN : QTL-B value eq. 3.19 in Band of energy -7.05607 ATOM= 48 L= 1

%grep "E-TOP/E-Bottom" *
->Nothing found.

%grep 'CANNOT FIND FERMI LEVEL' *
->Nothing found

%cat *.error
Error in MIXER

What I have done so far:
- I have confirmed that the k-parallel calculation works for a simple case such 
as MgO.
- I have reduced k-points to 4, but I got the same error.
- I did the same calculation with the same input files with Wien2k 19.2, but I 
got the same error.
- I reduce the mixing parameter from 0.2 (default) to 0.1, but I got the same 
error.
- I tried without +U, but I got the same error.
- Here, 422 mixer.F corresponds to READ(48,2032,IOSTAT=ITAPE). So I suspect 
some temporary file was not correctly generated?

I would appreciate it if you could give me some hint. 

Best regards.

Kosuke Nakano

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Re: [Wien] error in mixer

[Gavin Abo]

In your WIEN2k 19.1 options below, it looks like you are not using ELPA.

Are you using Thomas' patch from:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18777.html

Which is what my modules.patch is at:

https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1

As mentioned at the following two links, if want to apply all current 
patches you can install WIEN2k 19.2 unless you want to selectively apply 
19.1 patches to WIEN2k 19.1:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19925.html
http://susi.theochem.tuwien.ac.at/reg_user/updates/

On 4/24/2020 1:25 PM, Mohad Abbasnejad wrote:

Dear Pavel,

Actually not. The following is the content of WIEN2k options I have 
used for compilation.


current:FOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML 
-traceback -assume buffered_io -I$(MKLROOT)/include
current:FPOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML 
-traceback -assume buffered_io -I$(MKLROOT)/include

current:OMP_SWITCH:-qopenmp
current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread 
-lm -ldl -liomp5

current:DPARALLEL:'-DParallel'
current:R_LIBS:-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core
current:FFTWROOT:
current:FFTW_VERSION:
current:FFTW_LIB:
current:FFTW_LIBNAME:
current:LIBXCROOT:
current:LIBXC_FORTRAN:
current:LIBXC_LIBNAME:
current:LIBXC_LIBDNAME:
current:SCALAPACKROOT:
current:SCALAPACK_LIBNAME:
current:BLACSROOT:
current:BLACS_LIBNAME:
current:ELPAROOT:
current:ELPA_VERSION:
current:ELPA_LIB:
current:ELPA_LIBNAME:
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
current:CORES_PER_NODE:1
current:MKL_TARGET_ARCH:intel64

Regards,
Mohaddeseh

On Fri, Apr 24, 2020 at 11:46 PM Pavel Ondračka 
mailto:pavel.ondra...@email.cz>> wrote:


> forrtl: severe (168): Program Exception - illegal instruction

Did you compile Wien2k on different machine than you run it now on?
What were your compilation options? This looks like your lapw1 binary
was compiled with some instructions which are not available on the
machine...

Best regards
Pavel

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--
-
Mohaddeseh Abbasnejad,
Assistant Professor of Physics,
Faculty of Physics,
Shahid Bahonar University of Kerman,
Kerman, Iran
P.O. Box 76169-133
Tel: +98 34 31322199
Fax: +98 34 33257434
Cellphone: +98 917 731 7514
E-Mail: m.abbasne...@gmail.com 
Website: academicstaff.uk.ac.ir/moabbasnejad 


-
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Re: [Wien] error in mixer

[Peter Blaha]

You said it works in sequential mode.

It also seems to work on a few parallel nodes, but not on all.

Conclusion: Some of your machines are maybe 32 bit machines ???

Type:  lse

It should give you a list oflapw1_x.error files. The one of non-zero 
length are the one which crashed. Compare it to your .machines file and 
you find which machines work and which one do not.



Am 24.04.2020 um 19:24 schrieb Mohad Abbasnejad:

Dear Prof. Laurence Marks

Thank you for your reply.
I tried to run the program for the case which I was sure about it and it 
has been run on other system.
Unfortunately, it was stopped at the first cycle in lapw1 with the 
following error:


 >   stop error

lapw1              00404A4E  Unknown               Unknown  Unknown
libc.so.6          1455524B30B3  Unknown               Unknown  Unknown
lapw1              00404B4C  Unknown               Unknown  Unknown
lapw1              0042F221  MAIN__                     61 
  lapw1_tmp_.F
lapw1              0040CCB5  calkpt_                   171 
  calkpt_tmp_.F
lapw1              00425769  hns_                      613 
  hns_tmp_.F

lapw1              00413233  dsyr2m_                    75  dsyr2m.f
libmkl_intel_lp64  145554EF0D99  Unknown               Unknown  Unknown
libmkl_intel_thre  145553ED09C3  Unknown               Unknown  Unknown
libmkl_intel_thre  145553ED43AC  Unknown               Unknown  Unknown
libmkl_core.so     145552BF467C  Unknown               Unknown  Unknown
libmkl_def.so      1455506CE1E9  Unknown               Unknown  Unknown
libmkl_def.so      1455506D31C3  Unknown               Unknown  Unknown
libmkl_def.so      1455506B8C72  Unknown               Unknown  Unknown
Image              PC                Routine            Line        Source
forrtl: severe (168): Program Exception - illegal instruction
lapw1              00404A4E  Unknown               Unknown  Unknown
libc.so.6          1455524B30B3  Unknown               Unknown  Unknown
lapw1              00404B4C  Unknown               Unknown  Unknown
lapw1              0042F221  MAIN__                     61 
  lapw1_tmp_.F
lapw1              0040CCB5  calkpt_                   171 
  calkpt_tmp_.F
lapw1              00425769  hns_                      613 
  hns_tmp_.F

lapw1              00413233  dsyr2m_                    75  dsyr2m.f
libmkl_intel_lp64  145554EF0D99  Unknown               Unknown  Unknown
libmkl_intel_thre  145553ED09C3  Unknown               Unknown  Unknown
libmkl_intel_thre  145553ED43AC  Unknown               Unknown  Unknown
libmkl_core.so     145552BF467C  Unknown               Unknown  Unknown
libmkl_def.so      1455506D11E9  Unknown               Unknown  Unknown
libmkl_def.so      1455506D61C3  Unknown               Unknown  Unknown
libmkl_def.so      1455506BBC72  Unknown               Unknown  Unknown
Image              PC                Routine            Line        Source
forrtl: severe (168): Program Exception - illegal instruction
lapw1              00404A4E  Unknown               Unknown  Unknown
libc.so.6          1455524B30B3  Unknown               Unknown  Unknown
lapw1              00404B4C  Unknown               Unknown  Unknown
lapw1              0042F221  MAIN__                     61 
  lapw1_tmp_.F
lapw1              0040CCB5  calkpt_                   171 
  calkpt_tmp_.F
lapw1              00425769  hns_                      613 
  hns_tmp_.F

lapw1              00413233  dsyr2m_                    75  dsyr2m.f
libmkl_intel_lp64  145554EF0D99  Unknown               Unknown  Unknown
libmkl_intel_thre  145553ED09C3  Unknown               Unknown  Unknown
libmkl_intel_thre  145553ED43AC  Unknown               Unknown  Unknown
libmkl_core.so     145552BF467C  Unknown               Unknown  Unknown
libmkl_def.so      1455506E21E9  Unknown               Unknown  Unknown
libmkl_def.so      1455506E71C3  Unknown               Unknown  Unknown
libmkl_def.so      1455506CCC72  Unknown               Unknown  Unknown
Image              PC                Routine            Line        Source
forrtl: severe (168): Program Exception - illegal instruction
lapw1              00404A4E  Unknown               Unknown  Unknown
libc.so.6          1455524B30B3  Unknown               Unknown  Unknown
lapw1              00404B4C  Unknown               Unknown  Unknown
lapw1              0042F221  MAIN__                     61 
  lapw1_tmp_.F
lapw1              0040CCB5  calkpt_                   171 
  calkpt_tmp_.F
lapw1              00425769  hns_                      613 
  hns_tmp_.F

lapw1              00413233  dsyr2m_                    75  dsyr2m.f
libmkl_intel_lp64  145554EF0D99  Unknown               Unknown  Unknown

Re: [Wien] error in mixer

[Mohad Abbasnejad]

Dear Pavel,

Actually not. The following is the content of WIEN2k options I have used
for compilation.

current:FOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -I$(MKLROOT)/include
current:FPOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
-traceback -assume buffered_io -I$(MKLROOT)/include
current:OMP_SWITCH:-qopenmp
current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm
-ldl -liomp5
current:DPARALLEL:'-DParallel'
current:R_LIBS:-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core
current:FFTWROOT:
current:FFTW_VERSION:
current:FFTW_LIB:
current:FFTW_LIBNAME:
current:LIBXCROOT:
current:LIBXC_FORTRAN:
current:LIBXC_LIBNAME:
current:LIBXC_LIBDNAME:
current:SCALAPACKROOT:
current:SCALAPACK_LIBNAME:
current:BLACSROOT:
current:BLACS_LIBNAME:
current:ELPAROOT:
current:ELPA_VERSION:
current:ELPA_LIB:
current:ELPA_LIBNAME:
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
current:CORES_PER_NODE:1
current:MKL_TARGET_ARCH:intel64

Regards,
Mohaddeseh

On Fri, Apr 24, 2020 at 11:46 PM Pavel Ondračka 
wrote:

> > forrtl: severe (168): Program Exception - illegal instruction
>
> Did you compile Wien2k on different machine than you run it now on?
> What were your compilation options? This looks like your lapw1 binary
> was compiled with some instructions which are not available on the
> machine...
>
> Best regards
> Pavel
>
> ___
> Wien mailing list
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>


-- 
-
Mohaddeseh Abbasnejad,
Assistant Professor of Physics,
Faculty of Physics,
Shahid Bahonar University of Kerman,
Kerman, Iran
P.O. Box 76169-133
Tel: +98 34 31322199
Fax: +98 34 33257434
Cellphone: +98 917 731 7514
E-Mail: m.abbasne...@gmail.com
Website:  academicstaff.uk.ac.ir/moabbasnejad
-
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Re: [Wien] error in mixer

[Pavel Ondračka]

> forrtl: severe (168): Program Exception - illegal instruction

Did you compile Wien2k on different machine than you run it now on?
What were your compilation options? This looks like your lapw1 binary
was compiled with some instructions which are not available on the
machine...

Best regards
Pavel

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Re: [Wien] error in mixer

[Mohad Abbasnejad]

Dear Prof. Laurence Marks,

I cleaned the contents of the folder totally and started reinitializing it
again via terminal (not graphically). Every thing was OK. However, when
I do scf calculation in serial mode, it is OK. But, after doing that in
parallel mode, I receive the following error:

hup: Command not found.
LAPW0 END
forrtl: severe (257): formatted I/O to unit open for unformatted transfers,
unit 71, file /home/hana/WIEN2k/test/test-19/test-19.nsh
Image  PCRoutineLineSource

lapw1  004F53DE  Unknown   Unknown  Unknown
lapw1  004F3E76  Unknown   Unknown  Unknown
lapw1  004AC5E2  Unknown   Unknown  Unknown
lapw1  0045E2AC  Unknown   Unknown  Unknown
lapw1  0045D7CC  Unknown   Unknown  Unknown
lapw1  0049E70B  Unknown   Unknown  Unknown
lapw1  0040581B  atpar_130
 atpar_tmp_.F
lapw1  0042D3D9  inilpw_   418  inilpw.f
lapw1  0042EF66  MAIN__ 42
 lapw1_tmp_.F
lapw1  00404B4C  Unknown   Unknown  Unknown
libc.so.6  14554D9420B3  Unknown   Unknown  Unknown
lapw1  00404A4E  Unknown   Unknown  Unknown
 LAPW1 END
 LAPW1 END
 LAPW1 END

>   stop error

Would you please guide me?

Thanks a lot.

Regards,
Mohaddeseh

On Fri, Apr 24, 2020 at 10:55 PM Laurence Marks 
wrote:

> It stopped in lapw1. Reinitialize and try again, accepting all defaults.
> It may be that it was run with an old version, or something else was
> wrong.
>
> On Fri, Apr 24, 2020 at 12:25 PM Mohad Abbasnejad <
> mohaddeseh.abbasne...@gmail.com> wrote:
>
>> Dear Prof. Laurence Marks
>>
>> Thank you for your reply.
>> I tried to run the program for the case which I was sure about it and it
>> has been run on other system.
>> Unfortunately, it was stopped at the first cycle in lapw1 with the
>> following error:
>>
>> >   stop error
>>
>> lapw1  00404A4E  Unknown   Unknown
>>  Unknown
>> libc.so.6  1455524B30B3  Unknown   Unknown
>>  Unknown
>> lapw1  00404B4C  Unknown   Unknown
>>  Unknown
>> lapw1  0042F221  MAIN__ 61
>>  lapw1_tmp_.F
>> lapw1  0040CCB5  calkpt_   171
>>  calkpt_tmp_.F
>> lapw1  00425769  hns_  613
>>  hns_tmp_.F
>> lapw1  00413233  dsyr2m_75
>>  dsyr2m.f
>> libmkl_intel_lp64  145554EF0D99  Unknown   Unknown
>>  Unknown
>> libmkl_intel_thre  145553ED09C3  Unknown   Unknown
>>  Unknown
>> libmkl_intel_thre  145553ED43AC  Unknown   Unknown
>>  Unknown
>> libmkl_core.so 145552BF467C  Unknown   Unknown
>>  Unknown
>> libmkl_def.so  1455506CE1E9  Unknown   Unknown
>>  Unknown
>> libmkl_def.so  1455506D31C3  Unknown   Unknown
>>  Unknown
>> libmkl_def.so  1455506B8C72  Unknown   Unknown
>>  Unknown
>> Image  PCRoutineLine
>>  Source
>>
>> I was wondering if you could help me solving the problem or let me know
>> which file I should search for the type of error.
>> Thanks in advance.
>>
>> Regards,
>> Mohaddeseh
>>
>>  Mohaddeseh Abbasnejad,
>> Assistant Professor of Physics,
>> Faculty of Physics,
>> Shahid Bahonar University of Kerman,
>> Kerman, Iran
>> P.O. Box 76169-133
>> Tel: +98 34 31322199
>> Fax: +98 34 33257434
>> Cellphone: +98 917 731 7514
>> E-Mail: m.abbasne...@gmail.com
>> Website:  academicstaff.uk.ac.ir/moabbasnejad
>> 
>>
>> On Fri, Apr 24, 2020 at 7:40 PM Laurence Marks 
>> wrote:
>>
>>> This type of problem has been reported many times before. While there is
>>> always the possibility that it is something in the mixer, in 99.% of
>>> cases it occurs because some other program/step in the scf iteration has
>>> failed. There are multiple possibilities:
>>> a) Something went wrong in lapw2, e.g. ghostbands
>>> b) Something went wrong in lapw1, e.g. no linearization energies found
>>> c) Something went wrong in lcore
>>> d) The case was run in a "dirty" directory, with case.*broyd* files left
>>> over from another run.
>>>
>>> Save the run, and re-initialize cleanly accepting all defaults then try
>>> again.
>>>
>>> On Fri, Apr 24, 2020 at 4:20 AM Mohad Abbasnejad <
>>> mohaddeseh.abbasne...@gmail.com> wrote:
>>>
 Dear experts,

 Hello every one.
 Recently, I have installed WIEN2k_19 

Re: [Wien] error in mixer

[Laurence Marks]

It stopped in lapw1. Reinitialize and try again, accepting all defaults. It
may be that it was run with an old version, or something else was wrong.

On Fri, Apr 24, 2020 at 12:25 PM Mohad Abbasnejad <
mohaddeseh.abbasne...@gmail.com> wrote:

> Dear Prof. Laurence Marks
>
> Thank you for your reply.
> I tried to run the program for the case which I was sure about it and it
> has been run on other system.
> Unfortunately, it was stopped at the first cycle in lapw1 with the
> following error:
>
> >   stop error
>
> lapw1  00404A4E  Unknown   Unknown  Unknown
> libc.so.6  1455524B30B3  Unknown   Unknown  Unknown
> lapw1  00404B4C  Unknown   Unknown  Unknown
> lapw1  0042F221  MAIN__ 61
>  lapw1_tmp_.F
> lapw1  0040CCB5  calkpt_   171
>  calkpt_tmp_.F
> lapw1  00425769  hns_  613
>  hns_tmp_.F
> lapw1  00413233  dsyr2m_75
>  dsyr2m.f
> libmkl_intel_lp64  145554EF0D99  Unknown   Unknown  Unknown
> libmkl_intel_thre  145553ED09C3  Unknown   Unknown  Unknown
> libmkl_intel_thre  145553ED43AC  Unknown   Unknown  Unknown
> libmkl_core.so 145552BF467C  Unknown   Unknown  Unknown
> libmkl_def.so  1455506CE1E9  Unknown   Unknown  Unknown
> libmkl_def.so  1455506D31C3  Unknown   Unknown  Unknown
> libmkl_def.so  1455506B8C72  Unknown   Unknown  Unknown
> Image  PCRoutineLineSource
>
>
> I was wondering if you could help me solving the problem or let me know
> which file I should search for the type of error.
> Thanks in advance.
>
> Regards,
> Mohaddeseh
>
>  Mohaddeseh Abbasnejad,
> Assistant Professor of Physics,
> Faculty of Physics,
> Shahid Bahonar University of Kerman,
> Kerman, Iran
> P.O. Box 76169-133
> Tel: +98 34 31322199
> Fax: +98 34 33257434
> Cellphone: +98 917 731 7514
> E-Mail: m.abbasne...@gmail.com
> Website:  academicstaff.uk.ac.ir/moabbasnejad
> 
>
> On Fri, Apr 24, 2020 at 7:40 PM Laurence Marks 
> wrote:
>
>> This type of problem has been reported many times before. While there is
>> always the possibility that it is something in the mixer, in 99.% of
>> cases it occurs because some other program/step in the scf iteration has
>> failed. There are multiple possibilities:
>> a) Something went wrong in lapw2, e.g. ghostbands
>> b) Something went wrong in lapw1, e.g. no linearization energies found
>> c) Something went wrong in lcore
>> d) The case was run in a "dirty" directory, with case.*broyd* files left
>> over from another run.
>>
>> Save the run, and re-initialize cleanly accepting all defaults then try
>> again.
>>
>> On Fri, Apr 24, 2020 at 4:20 AM Mohad Abbasnejad <
>> mohaddeseh.abbasne...@gmail.com> wrote:
>>
>>> Dear experts,
>>>
>>> Hello every one.
>>> Recently, I have installed WIEN2k_19 on my system using intel ifort
>>> compiler 2013.5.192 and mkl. The program is compiled with the suggested
>>> compiler options.
>>> After running the scf calculations, I receive the following error in
>>> cycle 5 without any file describing the error.
>>> The following is what I got when the program is stopped.
>>>
>>> >   stop error
>>>
>>> error: command   /opt/install/WIEN2k_19.1/mixer mixer.def   failed
>>> 0.0u 0.0s 0:00.55 10.9% 0+0k 1792+1560io 1pf+0w
>>> >   mixer (04:56:54) Segmentation fault (core dumped)
>>> >   lcore (04:56:54) 0.0u 0.0s 0:00.02 100.0% 0+0k 0+1008io 0pf+0w
>>>
>>> Any help would be appreciated.
>>>
>>> Regards,
>>> Mohaddeseh
>>>
>>>   Mohaddeseh Abbasnejad,
>>> Assistant Professor of Physics,
>>> Faculty of Physics,
>>> Shahid Bahonar University of Kerman,
>>> Kerman, Iran
>>> P.O. Box 76169-133
>>> Tel: +98 34 31322199
>>> Fax: +98 34 33257434
>>> Cellphone: +98 917 731 7514
>>> E-Mail: m.abbasne...@gmail.com
>>> Website:  academicstaff.uk.ac.ir/moabbasnejad
>>> 
>>>
>>> ___
>>> Wien mailing list
>>> Wien@zeus.theochem.tuwien.ac.at
>>>
>>> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!D3MRCkXjkXn9qoYtLfm2fNyZgEbrCf-orr33a9fSMt_Ne7ihdpjSIIVs7NXrdAaFcYITEw$
>>> SEARCH the MAILING-LIST at:
>>> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!D3MRCkXjkXn9qoYtLfm2fNyZgEbrCf-orr33a9fSMt_Ne7ihdpjSIIVs7NXrdAaU-xLqXQ$
>>>
>>
>>
>> 

Re: [Wien] error in mixer

[Mohad Abbasnejad]

Dear Prof. Laurence Marks

Thank you for your reply.
I tried to run the program for the case which I was sure about it and it
has been run on other system.
Unfortunately, it was stopped at the first cycle in lapw1 with the
following error:

>   stop error

lapw1  00404A4E  Unknown   Unknown  Unknown
libc.so.6  1455524B30B3  Unknown   Unknown  Unknown
lapw1  00404B4C  Unknown   Unknown  Unknown
lapw1  0042F221  MAIN__ 61
 lapw1_tmp_.F
lapw1  0040CCB5  calkpt_   171
 calkpt_tmp_.F
lapw1  00425769  hns_  613
 hns_tmp_.F
lapw1  00413233  dsyr2m_75  dsyr2m.f
libmkl_intel_lp64  145554EF0D99  Unknown   Unknown  Unknown
libmkl_intel_thre  145553ED09C3  Unknown   Unknown  Unknown
libmkl_intel_thre  145553ED43AC  Unknown   Unknown  Unknown
libmkl_core.so 145552BF467C  Unknown   Unknown  Unknown
libmkl_def.so  1455506CE1E9  Unknown   Unknown  Unknown
libmkl_def.so  1455506D31C3  Unknown   Unknown  Unknown
libmkl_def.so  1455506B8C72  Unknown   Unknown  Unknown
Image  PCRoutineLineSource

forrtl: severe (168): Program Exception - illegal instruction
lapw1  00404A4E  Unknown   Unknown  Unknown
libc.so.6  1455524B30B3  Unknown   Unknown  Unknown
lapw1  00404B4C  Unknown   Unknown  Unknown
lapw1  0042F221  MAIN__ 61
 lapw1_tmp_.F
lapw1  0040CCB5  calkpt_   171
 calkpt_tmp_.F
lapw1  00425769  hns_  613
 hns_tmp_.F
lapw1  00413233  dsyr2m_75  dsyr2m.f
libmkl_intel_lp64  145554EF0D99  Unknown   Unknown  Unknown
libmkl_intel_thre  145553ED09C3  Unknown   Unknown  Unknown
libmkl_intel_thre  145553ED43AC  Unknown   Unknown  Unknown
libmkl_core.so 145552BF467C  Unknown   Unknown  Unknown
libmkl_def.so  1455506D11E9  Unknown   Unknown  Unknown
libmkl_def.so  1455506D61C3  Unknown   Unknown  Unknown
libmkl_def.so  1455506BBC72  Unknown   Unknown  Unknown
Image  PCRoutineLineSource

forrtl: severe (168): Program Exception - illegal instruction
lapw1  00404A4E  Unknown   Unknown  Unknown
libc.so.6  1455524B30B3  Unknown   Unknown  Unknown
lapw1  00404B4C  Unknown   Unknown  Unknown
lapw1  0042F221  MAIN__ 61
 lapw1_tmp_.F
lapw1  0040CCB5  calkpt_   171
 calkpt_tmp_.F
lapw1  00425769  hns_  613
 hns_tmp_.F
lapw1  00413233  dsyr2m_75  dsyr2m.f
libmkl_intel_lp64  145554EF0D99  Unknown   Unknown  Unknown
libmkl_intel_thre  145553ED09C3  Unknown   Unknown  Unknown
libmkl_intel_thre  145553ED43AC  Unknown   Unknown  Unknown
libmkl_core.so 145552BF467C  Unknown   Unknown  Unknown
libmkl_def.so  1455506E21E9  Unknown   Unknown  Unknown
libmkl_def.so  1455506E71C3  Unknown   Unknown  Unknown
libmkl_def.so  1455506CCC72  Unknown   Unknown  Unknown
Image  PCRoutineLineSource

forrtl: severe (168): Program Exception - illegal instruction
lapw1  00404A4E  Unknown   Unknown  Unknown
libc.so.6  1455524B30B3  Unknown   Unknown  Unknown
lapw1  00404B4C  Unknown   Unknown  Unknown
lapw1  0042F221  MAIN__ 61
 lapw1_tmp_.F
lapw1  0040CCB5  calkpt_   171
 calkpt_tmp_.F
lapw1  00425769  hns_  613
 hns_tmp_.F
lapw1  00413233  dsyr2m_75  dsyr2m.f
libmkl_intel_lp64  145554EF0D99  Unknown   Unknown  Unknown
libmkl_intel_thre  145553ED09C3  Unknown   Unknown  Unknown
libmkl_intel_thre  145553ED43AC  Unknown   Unknown  Unknown
libmkl_core.so 145552BF467C  Unknown   Unknown  Unknown
libmkl_def.so  1455506C31E9  Unknown   Unknown  Unknown
libmkl_def.so  1455506C81C3  Unknown   Unknown  Unknown
libmkl_def.so  1455506ADC72  Unknown   Unknown  Unknown
Image   

Re: [Wien] error in mixer

[Laurence Marks]

This type of problem has been reported many times before. While there is
always the possibility that it is something in the mixer, in 99.% of
cases it occurs because some other program/step in the scf iteration has
failed. There are multiple possibilities:
a) Something went wrong in lapw2, e.g. ghostbands
b) Something went wrong in lapw1, e.g. no linearization energies found
c) Something went wrong in lcore
d) The case was run in a "dirty" directory, with case.*broyd* files left
over from another run.

Save the run, and re-initialize cleanly accepting all defaults then try
again.

On Fri, Apr 24, 2020 at 4:20 AM Mohad Abbasnejad <
mohaddeseh.abbasne...@gmail.com> wrote:

> Dear experts,
>
> Hello every one.
> Recently, I have installed WIEN2k_19 on my system using intel ifort
> compiler 2013.5.192 and mkl. The program is compiled with the suggested
> compiler options.
> After running the scf calculations, I receive the following error in cycle
> 5 without any file describing the error.
> The following is what I got when the program is stopped.
>
> >   stop error
>
> error: command   /opt/install/WIEN2k_19.1/mixer mixer.def   failed
> 0.0u 0.0s 0:00.55 10.9% 0+0k 1792+1560io 1pf+0w
> >   mixer (04:56:54) Segmentation fault (core dumped)
> >   lcore (04:56:54) 0.0u 0.0s 0:00.02 100.0% 0+0k 0+1008io 0pf+0w
>
> Any help would be appreciated.
>
> Regards,
> Mohaddeseh
>
>   Mohaddeseh Abbasnejad,
> Assistant Professor of Physics,
> Faculty of Physics,
> Shahid Bahonar University of Kerman,
> Kerman, Iran
> P.O. Box 76169-133
> Tel: +98 34 31322199
> Fax: +98 34 33257434
> Cellphone: +98 917 731 7514
> E-Mail: m.abbasne...@gmail.com
> Website:  academicstaff.uk.ac.ir/moabbasnejad
> 
>
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>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
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Re: [Wien] error in mixer

[Laurence Marks]

Almost certainly you made a mistake, but you have not provided enough
information for anyone to help.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Fri, Apr 24, 2020, 04:20 Mohad Abbasnejad <
mohaddeseh.abbasne...@gmail.com> wrote:

> Dear experts,
>
> Hello every one.
> Recently, I have installed WIEN2k_19 on my system using intel ifort
> compiler 2013.5.192 and mkl. The program is compiled with the suggested
> compiler options.
> After running the scf calculations, I receive the following error in cycle
> 5 without any file describing the error.
> The following is what I got when the program is stopped.
>
> >   stop error
>
> error: command   /opt/install/WIEN2k_19.1/mixer mixer.def   failed
> 0.0u 0.0s 0:00.55 10.9% 0+0k 1792+1560io 1pf+0w
> >   mixer (04:56:54) Segmentation fault (core dumped)
> >   lcore (04:56:54) 0.0u 0.0s 0:00.02 100.0% 0+0k 0+1008io 0pf+0w
>
> Any help would be appreciated.
>
> Regards,
> Mohaddeseh
>
>   Mohaddeseh Abbasnejad,
> Assistant Professor of Physics,
> Faculty of Physics,
> Shahid Bahonar University of Kerman,
> Kerman, Iran
> P.O. Box 76169-133
> Tel: +98 34 31322199
> Fax: +98 34 33257434
> Cellphone: +98 917 731 7514
> E-Mail: m.abbasne...@gmail.com
> Website:  academicstaff.uk.ac.ir/moabbasnejad
> 
>
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[Wien] error in mixer

[Mohad Abbasnejad]

Dear experts,

Hello every one.
Recently, I have installed WIEN2k_19 on my system using intel ifort
compiler 2013.5.192 and mkl. The program is compiled with the suggested
compiler options.
After running the scf calculations, I receive the following error in cycle
5 without any file describing the error.
The following is what I got when the program is stopped.

>   stop error

error: command   /opt/install/WIEN2k_19.1/mixer mixer.def   failed
0.0u 0.0s 0:00.55 10.9% 0+0k 1792+1560io 1pf+0w
>   mixer (04:56:54) Segmentation fault (core dumped)
>   lcore (04:56:54) 0.0u 0.0s 0:00.02 100.0% 0+0k 0+1008io 0pf+0w

Any help would be appreciated.

Regards,
Mohaddeseh

  Mohaddeseh Abbasnejad,
Assistant Professor of Physics,
Faculty of Physics,
Shahid Bahonar University of Kerman,
Kerman, Iran
P.O. Box 76169-133
Tel: +98 34 31322199
Fax: +98 34 33257434
Cellphone: +98 917 731 7514
E-Mail: m.abbasne...@gmail.com
Website:  academicstaff.uk.ac.ir/moabbasnejad
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[Wien] error in mixer upon changed k-points

[Elias Assmann]

Hi,

I encountered the following error after generating a new klist:

At line 968 of file mixer.F (unit = 22, file = 'svo.scf')
Fortran runtime error: Sequential READ or WRITE not allowed after EOF 
marker, possibly use REWIND or BACKSPACE


The klist changed in the course of ‘initso’.

After I removed ‘*.clm*_old’, it seems to run fine.

This is WIEN2k_13.1 compiled with gfortran.


Elias


--
Elias Assmann
Institute of Solid State Physics
Vienna University of Technology
http://www.ifp.tuwien.ac.at/cms/
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Re: [Wien] error in mixer upon changed k-points

[Peter Blaha]

I guess it is a spin-polarized case and SO has reduced symmetry (either 
more non-equivalent atoms or at least less symmetry and thus more 
K-vector stars).


In principle, symmetso is supposed to handle this situation, but I've 
heared before that it does not work in all cases.


(or did you forget to save_lapw the non-so calculation ?

On 03/14/2014 12:48 PM, Elias Assmann wrote:

Hi,

I encountered the following error after generating a new klist:

At line 968 of file mixer.F (unit = 22, file = 'svo.scf')
Fortran runtime error: Sequential READ or WRITE not allowed after EOF
marker, possibly use REWIND or BACKSPACE

The klist changed in the course of ‘initso’.

After I removed ‘*.clm*_old’, it seems to run fine.

This is WIEN2k_13.1 compiled with gfortran.


 Elias




--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWWW: 
http://info.tuwien.ac.at/theochem/

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[Wien] Error in mixer file

[Laurence Marks]

Please download the very latest version from the web page and compile
it -- to ensure that this is not an issue (some updates go directly
onto the web page prior to a new release). This will remove
ambiguities so we know exactly what you are using. If there is still a
problem and you cannot cure it by deleting the *broyd* files and
continuing please let me know (perhaps use my direct email).

2009/9/8 Debojyoti Mukherjee debojyoti.kunal at gmail.com:
 Dear Laurence Marks,

 ? Thank you very much for your reply. today I found the same problem
 with a simple calculation at the time of initialisation. At third iteration,
 the program stopped with the same error. I didn't change and save any file
 during this run. I am using WIEN2k_09.1 (Release 5/2/2009) version. By the
 way, I did not understand what you want to mean by telling ensure that you
 are using the latest mixer (update if needed).

 Thanking? you again.

 Debojyoti Mukherjee




 On Fri, Sep 4, 2009 at 5:34 PM, Laurence Marks L-marks at northwestern.edu
 wrote:

 This error is due to a different length of your clmsum file for the
 older iterations compared to the current one. This can occur easily if
 you have changed something during a run (e.g. the number of LMs or
 PW's) although the mixer tries to catch that.

 Remove the old broyden files (rm *broyd* ) and continue. If you are
 still getting the error, ensure that you are using the latest mixer
 (update if needed). If these two do not work post again to the mailing
 list.

 2009/9/4 Debojyoti Mukherjee debojyoti.kunal at gmail.com:
  Dear Wien users,
  ?? I am getting an error when carrying out volume
  optimization of hexagonal structure containing three atoms.
 
  mixer.error file contains the line
 
  ?Error in MIXER
 
  case.dayfile contains
 
  error: command?? /home/debojyoti/wien2k/mixer mixer.def?? failed
 
  and the nohup.out file has the message
 
  in cycle 9??? ETEST: .00306600?? CTEST: .0183225
  ?974 hup: Command not found.
  ?975 Invalid null command.
  ?976? LAPW0 END
  ?977 Invalid null command.
  ?978? LAPW1 END
  ?979 Invalid null command.
  ?980? LAPW2 END
  ?981 Invalid null command.
  ?982? CORE? END
  ?983 Invalid null command.
  ?984 forrtl: severe (67): input statement requires too much data, unit
  32,
  file /home/debojyoti/tahex/tahex.b royd2007
  ?985 Image? PC??? Routine??? Line??? Source
  ?986 mixer? 080E95DD? Unknown?? Unknown? Unknown
  ?987 mixer? 080E83D5? Unknown?? Unknown? Unknown
  ?988 mixer? 080B7068? Unknown?? Unknown? Unknown
  ?989 mixer? 08080BC9? Unknown?? Unknown? Unknown
  ?990 mixer? 0808055B? Unknown?? Unknown? Unknown
  ?991 mixer? 0809AAFF? Unknown?? Unknown? Unknown
  ?992 mixer? 080992C0? Unknown?? Unknown? Unknown
  ?993 mixer? 0806A256? Unknown?? Unknown? Unknown
  ?994 mixer? 0805BEE4? Unknown?? Unknown? Unknown
  ?995 mixer? 08049CF1? Unknown?? Unknown? Unknown
  ?996 libc.so.6? 4006D775? Unknown?? Unknown? Unknown
  ?997 mixer? 08049C01? Unknown?? Unknown? Unknown
  ?998
  ?999 ?? stop error
 
  It seems to be the problem of data reading error. But, can anyone please
  tell me why this problem is coming and how solve this?
 
 
  Debojyoti Mukherjee
 
 
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 --
 Laurence Marks
 Department of Materials Science and Engineering
 MSE Rm 2036 Cook Hall
 2220 N Campus Drive
 Northwestern University
 Evanston, IL 60208, USA
 Tel: (847) 491-3996 Fax: (847) 491-7820
 email: L-marks at northwestern dot edu
 Web: www.numis.northwestern.edu
 Chair, Commission on Electron Crystallography of IUCR
 www.numis.northwestern.edu/
 Electron crystallography is the branch of science that uses electron
 scattering to study the structure of matter.
 ___
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering to study the structure of matter.

[Wien] Error in mixer file

[Debojyoti Mukherjee]

Dear Wien users,
   I am getting an error when carrying out volume
optimization of hexagonal structure containing three atoms.

mixer.error file contains the line

 Error in MIXER

case.dayfile contains

error: command   /home/debojyoti/wien2k/mixer mixer.def   failed

and the nohup.out file has the message

in cycle 9ETEST: .00306600   CTEST: .0183225
 974 hup: Command not found.
 975 Invalid null command.
 976  LAPW0 END
 977 Invalid null command.
 978  LAPW1 END
 979 Invalid null command.
 980  LAPW2 END
 981 Invalid null command.
 982  CORE  END
 983 Invalid null command.
 984 forrtl: severe (67): input statement requires too much data, unit 32,
file /home/debojyoti/tahex/tahex.b royd2007
 985 Image  PCRoutineLineSource
 986 mixer  080E95DD  Unknown   Unknown  Unknown
 987 mixer  080E83D5  Unknown   Unknown  Unknown
 988 mixer  080B7068  Unknown   Unknown  Unknown
 989 mixer  08080BC9  Unknown   Unknown  Unknown
 990 mixer  0808055B  Unknown   Unknown  Unknown
 991 mixer  0809AAFF  Unknown   Unknown  Unknown
 992 mixer  080992C0  Unknown   Unknown  Unknown
 993 mixer  0806A256  Unknown   Unknown  Unknown
 994 mixer  0805BEE4  Unknown   Unknown  Unknown
 995 mixer  08049CF1  Unknown   Unknown  Unknown
 996 libc.so.6  4006D775  Unknown   Unknown  Unknown
 997 mixer  08049C01  Unknown   Unknown  Unknown
 998
 999stop error

It seems to be the problem of data reading error. But, can anyone please
tell me why this problem is coming and how solve this?


Debojyoti Mukherjee
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[Wien] Error in mixer file

[Laurence Marks]

This error is due to a different length of your clmsum file for the
older iterations compared to the current one. This can occur easily if
you have changed something during a run (e.g. the number of LMs or
PW's) although the mixer tries to catch that.

Remove the old broyden files (rm *broyd* ) and continue. If you are
still getting the error, ensure that you are using the latest mixer
(update if needed). If these two do not work post again to the mailing
list.

2009/9/4 Debojyoti Mukherjee debojyoti.kunal at gmail.com:
 Dear Wien users,
 ?? I am getting an error when carrying out volume
 optimization of hexagonal structure containing three atoms.

 mixer.error file contains the line

 ?Error in MIXER

 case.dayfile contains

 error: command?? /home/debojyoti/wien2k/mixer mixer.def?? failed

 and the nohup.out file has the message

 in cycle 9??? ETEST: .00306600?? CTEST: .0183225
 ?974 hup: Command not found.
 ?975 Invalid null command.
 ?976? LAPW0 END
 ?977 Invalid null command.
 ?978? LAPW1 END
 ?979 Invalid null command.
 ?980? LAPW2 END
 ?981 Invalid null command.
 ?982? CORE? END
 ?983 Invalid null command.
 ?984 forrtl: severe (67): input statement requires too much data, unit 32,
 file /home/debojyoti/tahex/tahex.b royd2007
 ?985 Image? PC??? Routine??? Line??? Source
 ?986 mixer? 080E95DD? Unknown?? Unknown? Unknown
 ?987 mixer? 080E83D5? Unknown?? Unknown? Unknown
 ?988 mixer? 080B7068? Unknown?? Unknown? Unknown
 ?989 mixer? 08080BC9? Unknown?? Unknown? Unknown
 ?990 mixer? 0808055B? Unknown?? Unknown? Unknown
 ?991 mixer? 0809AAFF? Unknown?? Unknown? Unknown
 ?992 mixer? 080992C0? Unknown?? Unknown? Unknown
 ?993 mixer? 0806A256? Unknown?? Unknown? Unknown
 ?994 mixer? 0805BEE4? Unknown?? Unknown? Unknown
 ?995 mixer? 08049CF1? Unknown?? Unknown? Unknown
 ?996 libc.so.6? 4006D775? Unknown?? Unknown? Unknown
 ?997 mixer? 08049C01? Unknown?? Unknown? Unknown
 ?998
 ?999 ?? stop error

 It seems to be the problem of data reading error. But, can anyone please
 tell me why this problem is coming and how solve this?


 Debojyoti Mukherjee


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 Wien at zeus.theochem.tuwien.ac.at
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering to study the structure of matter.